1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]benzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid

C132H98ClF17N7O25S+ — CID 160576348

About 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]benzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid

1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]benzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid (PubChem CID 160576348) has the molecular formula C132H98ClF17N7O25S+ and a molecular weight of 2572.75 g/mol. Its IUPAC name is 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]benzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]benzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid
• PubChem CID: 160576348
• Molecular Formula: C132H98ClF17N7O25S+
• Molecular Weight: 2572.75 g/mol
• Exact Mass: 2570.57
• IUPAC Name: 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]benzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)O)c(F)c1.O=C(Nc1cccc(-c2ccc(S(=O)(=O)[NH+]3CCC[C@@H]3CO)cc2)n1)C1(c2ccc(Cl)c(OCc3ccccc3)c2)CC1.O=C(O)c1cc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)ccc1F.O=C(O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)cc1.O=C(O)c1ccc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)cc1F
• InChI: InChI=1S/C33H32ClN3O5S.2C25H15F6NO5.C25H18F3NO5.C24H17F2NO5/c34-28-16-13-25(20-30(28)42-22-23-6-2-1-3-7-23)33(17-18-33)32(39)36-31-10-4-9-29(35-31)24-11-14-27(15-12-24)43(40,41)37-19-5-8-26(37)21-38;26-17-5-1-12(9-15(17)22(34)35)21-16(24(27,28)29)4-3-14(32-21)11-20(33)23(7-8-23)13-2-6-18-19(10-13)37-25(30,31)36-18;26-17-9-12(1-4-15(17)22(34)35)21-16(24(27,28)29)5-3-14(32-21)11-20(33)23(7-8-23)13-2-6-18-19(10-13)37-25(30,31)36-18;1-13-2-5-16(29-22(13)14-3-6-17(23(31)32)18(26)10-14)12-21(30)24(8-9-24)15-4-7-19-20(11-15)34-25(27,28)33-19;25-24(26)31-19-9-8-16(12-20(19)32-24)23(10-11-23)21(28)13-17-2-1-3-18(27-17)14-4-6-15(7-5-14)22(29)30/h1-4,6-7,9-16,20,26,38H,5,8,17-19,21-22H2,(H,35,36,39);2*1-6,9-10H,7-8,11H2,(H,34,35);2-7,10-11H,8-9,12H2,1H3,(H,31,32);1-9,12H,10-11,13H2,(H,29,30)/p+1/t26-;;;;/m1..../s1
• InChIKey: OJZPBVWAKYIOMN-SSMZTGFVSA-O
• XLogP: 25.59
• TPSA: 452.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2572.75
LogP ≤ 5	25.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]benzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid?

The IUPAC name of 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]benzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid (CID 160576348) is 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]benzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid.

What is the SMILES notation for 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]benzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid?

The canonical SMILES for 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]benzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)O)c(F)c1.O=C(Nc1cccc(-c2ccc(S(=O)(=O)[NH+]3CCC[C@@H]3CO)cc2)n1)C1(c2ccc(Cl)c(OCc3ccccc3)c2)CC1.O=C(O)c1cc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)ccc1F.O=C(O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)cc1.O=C(O)c1ccc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)cc1F.

What is the InChIKey of 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]benzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid?

The InChIKey is OJZPBVWAKYIOMN-SSMZTGFVSA-O. The full InChI is InChI=1S/C33H32ClN3O5S.2C25H15F6NO5.C25H18F3NO5.C24H17F2NO5/c34-28-16-13-25(20-30(28)42-22-23-6-2-1-3-7-23)33(17-18-33)32(39)36-31-10-4-9-29(35-31)24-11-14-27(15-12-24)43(40,41)37-19-5-8-26(37)21-38;26-17-5-1-12(9-15(17)22(34)35)21-16(24(27,28)29)4-3-14(32-21)11-20(33)23(7-8-23)13-2-6-18-19(10-13)37-25(30,31)36-18;26-17-9-12(1-4-15(17)22(34)35)21-16(24(27,28)29)5-3-14(32-21)11-20(33)23(7-8-23)13-2-6-18-19(10-13)37-25(30,31)36-18;1-13-2-5-16(29-22(13)14-3-6-17(23(31)32)18(26)10-14)12-21(30)24(8-9-24)15-4-7-19-20(11-15)34-25(27,28)33-19;25-24(26)31-19-9-8-16(12-20(19)32-24)23(10-11-23)21(28)13-17-2-1-3-18(27-17)14-4-6-15(7-5-14)22(29)30/h1-4,6-7,9-16,20,26,38H,5,8,17-19,21-22H2,(H,35,36,39);2*1-6,9-10H,7-8,11H2,(H,34,35);2-7,10-11H,8-9,12H2,1H3,(H,31,32);1-9,12H,10-11,13H2,(H,29,30)/p+1/t26-;;;;/m1..../s1.

What are the key properties of 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]benzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid?

1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]benzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid has a molecular weight of 2572.75 g/mol, XLogP of 25.59, 34 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]benzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid is sourced from PubChem (CID 160576348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).